2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C16H22N2O2S — CID 81344512

IUPAC2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C23CC4CC(CC(C4)C2)C3)c(SCC(=O)O)n1
InChIInChI=1S/C16H22N2O2S/c1-10-8-18(15(17-10)21-9-14(19)20)16-5-11-2-12(6-16)4-13(3-11)7-16/h8,11-13H,2-7,9H2,1H3,(H,19,20)
InChIKeyNUOOACOHFYIZNZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.29
Rot. Bonds4

About 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81344512) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81344512
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C23CC4CC(CC(C4)C2)C3)c(SCC(=O)O)n1
InChIInChI=1S/C16H22N2O2S/c1-10-8-18(15(17-10)21-9-14(19)20)16-5-11-2-12(6-16)4-13(3-11)7-16/h8,11-13H,2-7,9H2,1H3,(H,19,20)
InChIKeyNUOOACOHFYIZNZ-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81344512) is 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(C23CC4CC(CC(C4)C2)C3)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is NUOOACOHFYIZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10-8-18(15(17-10)21-9-14(19)20)16-5-11-2-12(6-16)4-13(3-11)7-16/h8,11-13H,2-7,9H2,1H3,(H,19,20).
What are the key properties of 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 306.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).